CID 16078230

Chembl220455

Structural Information

Molecular Formula
C32H32FN3O7S2
SMILES
COC1=CC(=CC=C1)S(=O)(=O)N(CC2=CC=CS2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CN(C(=O)O4)C5=CC(=CC=C5)F)O
InChI
InChI=1S/C32H32FN3O7S2/c1-42-25-12-6-14-27(18-25)45(40,41)35(19-26-13-7-15-44-26)20-29(37)28(16-22-8-3-2-4-9-22)34-31(38)30-21-36(32(39)43-30)24-11-5-10-23(33)17-24/h2-15,17-18,28-30,37H,16,19-21H2,1H3,(H,34,38)/t28-,29+,30-/m0/s1
InChIKey
JBCCPGIVIKMXGT-JBOQNHBVSA-N
Compound name
(5S)-3-(3-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

653.16656 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.17384 247.3
[M+Na]+ 676.15578 247.8
[M-H]- 652.15928 259.9
[M+NH4]+ 671.20038 247.3
[M+K]+ 692.12972 245.7
[M+H-H2O]+ 636.16382 238.7
[M+HCOO]- 698.16476 254.2
[M+CH3COO]- 712.18041 265.0
[M+Na-2H]- 674.14123 243.6
[M]+ 653.16601 251.8
[M]- 653.16711 251.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe